Published April 29, 2026
| Version v1.0
Dataset
Open
BIWQOQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of BIWQOQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(52.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.molstruc.2018.12.019 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.07 |
| E(S2) SA-CASSCF / eV | 3.4 |
| E(T1) SA-CASSCF / eV | 2.946 |
| E(T2) SA-CASSCF / eV | 3.003 |
| f(S1) SA-CASSCF | 0.00017218 |
| f(S2) SA-CASSCF | 0.000263564 |
| E(S1) SC-NEVPT2 / eV | 3.252 |
| E(S2) SC-NEVPT2 / eV | 3.345 |
| E(T1) SC-NEVPT2 / eV | 3.164 |
| E(T2) SC-NEVPT2 / eV | 3.26 |
| f(S1) SC-NEVPT2 | 0.000187613 |
| f(S2) SC-NEVPT2 | 0.000252115 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BIWQOQ |
| SMILES | O=C(NC(=Se )Nc1ccccc1NC(=Se )NC(=O)C1=CC=CO1)C1=CC=CO1 |
| InChI | InChI=1S/C18H14N4O4Se2/c23-15(13-7-3-9-25-13)21-17(27)19-11-5-1-2-6-12(11)20-18(28)22-16(24)14-8-4-10-26-14/h1-10H,(H2,19,21,23,27)(H2,20,22,24,28) |
| Molecular Formula | C18 H14 N4 O4 Se2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BIWQOQ&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |